REMARK Name = BDB041881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.585 -1.711 0.877 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.406 -2.124 1.501 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.227 -1.417 1.501 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.474 -1.978 2.547 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.099 -3.011 3.115 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.947 -0.261 0.619 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.188 0.177 -0.188 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.152 -3.253 2.283 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.543 -0.494 0.186 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.587 0.079 -0.169 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.189 -0.751 -0.283 0.00 0.00 -0.036 A ATOM 12 C LIG 1 1.400 -0.035 -0.322 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.467 -0.434 -1.141 0.00 0.00 +0.034 A ATOM 14 C LIG 1 2.325 -1.581 -1.921 0.00 0.00 +0.023 A ATOM 15 C LIG 1 1.130 -2.301 -1.904 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.067 -1.887 -1.102 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 N LIG 1 3.621 0.375 -1.130 0.00 0.00 -0.282 N ATOM 18 H LIG 1 3.549 1.224 -0.586 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 4.789 0.184 -1.834 0.00 0.00 +0.245 C ATOM 20 O LIG 1 5.050 -0.730 -2.607 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 5.796 1.248 -1.617 0.00 0.00 +0.026 C ATOM 22 C LIG 1 6.873 1.456 -2.627 0.00 0.00 +0.124 C ATOM 23 N LIG 1 7.507 2.727 -2.214 0.00 0.00 -0.297 NA ATOM 24 C LIG 1 8.940 2.744 -2.456 0.00 0.00 +0.105 C ATOM 25 C LIG 1 7.159 2.936 -0.801 0.00 0.00 +0.112 C ATOM 26 C LIG 1 5.960 2.078 -0.581 0.00 0.00 -0.002 C ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 27 ATOM 27 C LIG 1 -2.682 -4.570 2.203 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -3.261 -5.042 1.018 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -3.735 -6.354 0.945 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.615 -7.203 2.044 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.011 -6.747 3.215 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.536 -5.438 3.294 0.00 0.00 +0.028 A ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 -2.504 1.621 -0.076 0.00 0.00 -0.298 N ATOM 34 H LIG 1 -3.496 1.829 -0.124 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -1.625 2.630 -0.405 0.00 0.00 +0.265 C ATOM 36 O LIG 1 -0.440 2.405 -0.632 0.00 0.00 -0.268 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.209 3.992 -0.445 0.00 0.00 +0.147 A ATOM 38 N LIG 1 -1.454 5.062 -0.761 0.00 0.00 -0.160 NA ATOM 39 N LIG 1 -2.293 6.127 -0.693 0.00 0.00 -0.178 N ATOM 40 C LIG 1 -3.568 5.762 -0.343 0.00 0.00 +0.118 A ATOM 41 C LIG 1 -3.547 4.399 -0.173 0.00 0.00 +0.054 A BRANCH 39 42 ATOM 42 C LIG 1 -1.832 7.493 -0.987 0.00 0.00 +0.506 C ATOM 43 F LIG 1 -0.688 7.809 -0.327 0.00 0.00 -0.149 F ATOM 44 F LIG 1 -2.760 8.422 -0.620 0.00 0.00 -0.149 F ATOM 45 F LIG 1 -1.606 7.676 -2.315 0.00 0.00 -0.149 F ENDBRANCH 39 42 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 47 ATOM 46 C LIG 1 -5.406 -1.495 2.556 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -4.920 -2.177 1.283 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8